Ligand |
||
 | ||
| Ligand Name: CAS329306 | ||
| Canonical SMILES: Cc1ccc(cc1)S(=O)(=O)N[C@H](C(=O)CCl)Cc2ccccc2 | ||
| Standard InChI: InChI=1S/C17H18ClNO3S/c1-13-7-9-15(10-8-13)23(21,22)19-16(17(20)12-18)11-14-5-3-2-4-6-14/h2-10,16,19H,11-12H2,1H3/t16-/m0/s1 | ||
| HET Code: TQ8 | PubChem: 439647 | |
| DrugBank: - | ChEMBL: CHEMBL60718 | |
| Molecular Formula: C17H18ClNO3S | Mol. Weight: 351.06958 | logP: 2.69252 |
| HBD: 1 | HBA: 3 | |
| #Rotatable Bonds: 7 | TPSA: 63.24 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Nucleophilic Aliphatic Subsititution | CYS 163 | A | 26.41 | 11.22 | Halomethyl Carbonyl |  |
Binding Affinity |
||
- |